5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C27H25N3O5S — CID 10278808

About 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10278808) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10278808
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(O)ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c1C
• InChI: InChI=1S/C27H25N3O5S/c1-15-16(2)23(11-10-22(15)31)35-19-8-9-20-21(13-19)30(3)25(28-20)14-34-18-6-4-17(5-7-18)12-24-26(32)29-27(33)36-24/h4-11,13,24,31H,12,14H2,1-3H3,(H,29,32,33)
• InChIKey: SYRIERPHJOZZLT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10278808) is 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1c(O)ccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c1C.

What is the InChIKey of 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SYRIERPHJOZZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-15-16(2)23(11-10-22(15)31)35-19-8-9-20-21(13-19)30(3)25(28-20)14-34-18-6-4-17(5-7-18)12-24-26(32)29-27(33)36-24/h4-11,13,24,31H,12,14H2,1-3H3,(H,29,32,33).

What are the key properties of 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 503.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-(4-hydroxy-2,3-dimethylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10278808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).